REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1oeh_1_A DATA FIRST_RESID 61 DATA SEQUENCE HGGGWGQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 61 H HA 0.000 4.580 4.556 0.040 0.000 0.296 61 H C 0.000 175.374 175.328 0.076 0.000 0.993 61 H CA 0.000 56.070 56.048 0.037 0.000 1.023 61 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 62 G N -2.418 106.056 108.800 -0.544 0.000 3.268 62 G HA2 -0.109 3.931 3.960 0.134 0.000 0.220 62 G HA3 -0.109 3.754 3.960 -0.162 0.000 0.220 62 G C -1.541 173.282 174.900 -0.127 0.000 0.942 62 G CA -0.098 44.900 45.100 -0.172 0.000 0.918 62 G HN 0.136 7.235 8.290 -1.985 0.000 0.658 63 G N -0.669 107.740 108.800 -0.651 0.000 3.826 63 G HA2 -0.097 3.059 3.960 -1.340 0.000 0.194 63 G HA3 -0.097 3.541 3.960 -0.535 0.000 0.194 63 G C -1.783 172.716 174.900 -0.668 0.000 2.087 63 G CA 0.890 45.512 45.100 -0.797 0.000 1.230 63 G HN -0.240 7.201 8.290 -1.414 0.000 0.393 64 G N -1.221 107.021 108.800 -0.929 0.000 4.718 64 G HA2 -0.088 3.633 3.960 -0.400 0.000 0.221 64 G HA3 -0.088 3.789 3.960 -0.138 0.000 0.221 64 G C -1.294 173.472 174.900 -0.223 0.000 0.720 64 G CA 0.097 44.955 45.100 -0.404 0.000 1.094 64 G HN -0.089 7.141 8.290 -1.768 0.000 0.760 65 W N -0.526 120.829 121.300 0.092 0.000 4.285 65 W HA 0.418 5.102 4.660 0.039 0.000 0.616 65 W C -0.250 176.298 176.519 0.047 0.000 3.207 65 W CA -2.441 54.935 57.345 0.051 0.000 1.091 65 W CB -1.624 27.859 29.460 0.037 0.000 2.330 65 W HN -0.735 7.181 8.180 -0.440 0.000 0.441 66 G N -1.535 107.515 108.800 0.418 0.000 2.408 66 G HA2 -0.145 3.884 3.960 0.115 0.000 0.217 66 G HA3 -0.145 3.911 3.960 0.159 0.000 0.217 66 G C 0.280 175.309 174.900 0.215 0.000 1.150 66 G CA 0.432 45.656 45.100 0.206 0.000 0.776 66 G HN -0.077 8.446 8.290 0.389 0.000 0.542 67 Q N -0.163 119.832 119.800 0.325 0.000 2.062 67 Q HA -0.083 4.356 4.340 0.165 0.000 0.209 67 Q C -0.491 175.636 176.000 0.211 0.000 0.996 67 Q CA 1.645 57.604 55.803 0.259 0.000 0.859 67 Q CB -1.766 27.185 28.738 0.356 0.000 0.920 67 Q HN 0.342 8.930 8.270 0.530 0.000 0.415 68 P HA 0.000 4.593 4.420 0.162 -0.076 0.216 68 P CA 0.000 63.194 63.100 0.157 0.000 0.800 68 P CB 0.000 31.763 31.700 0.105 0.000 0.726